methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate

C17H20N2O4 — CID 84586835

IUPACmethyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)NCc2cc(C)oc2C)c1
InChIInChI=1S/C17H20N2O4/c1-11-7-15(12(2)23-11)10-19-17(21)18-9-13-5-4-6-14(8-13)16(20)22-3/h4-8H,9-10H2,1-3H3,(H2,18,19,21)
InChIKeySCCVCJMLXOSFCP-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.68
Rot. Bonds5

About methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate

methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate (PubChem CID 84586835) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate
PubChem CID84586835
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)NCc2cc(C)oc2C)c1
InChIInChI=1S/C17H20N2O4/c1-11-7-15(12(2)23-11)10-19-17(21)18-9-13-5-4-6-14(8-13)16(20)22-3/h4-8H,9-10H2,1-3H3,(H2,18,19,21)
InChIKeySCCVCJMLXOSFCP-UHFFFAOYSA-N
XLogP2.68
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]phenyl]-4-methylbenzamide
CID 86952312
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
3-chloro-N-[(2,5-dimethylfuran-3-yl)methyl]benzamide
CID 90536049
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
ethyl 3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]benzoate
CID 67258110
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
CID 144669400
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-propylbenzoate
CID 12861009
methyl 3-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]benzoate
CID 71971159
N-[(2,5-dimethylfuran-3-yl)methyl]-4-methyl-3-phenylpentanamide
CID 86950294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate (CID 84586835) is methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)NCc2cc(C)oc2C)c1.
What is the InChIKey of methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate?
The InChIKey is SCCVCJMLXOSFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-7-15(12(2)23-11)10-19-17(21)18-9-13-5-4-6-14(8-13)16(20)22-3/h4-8H,9-10H2,1-3H3,(H2,18,19,21).
What are the key properties of methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate?
methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate has a molecular weight of 316.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 84586835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).